Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:43:46 UTC |
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Update Date | 2022-11-23 21:39:02 UTC |
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HMDB ID | HMDB0244581 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 14-epi-19-Nortachysterol |
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Description | 14-Epi-19-nortachysterol belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Based on a literature review a small amount of articles have been published on 14-Epi-19-nortachysterol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 14-epi-19-nortachysterol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 14-epi-19-Nortachysterol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC(C)C(C)C=CC(C)C1CCC2C(C=CC3=CCCC(O)C3)=CCCC12C InChI=1S/C27H42O/c1-19(2)20(3)11-12-21(4)25-15-16-26-23(9-7-17-27(25,26)5)14-13-22-8-6-10-24(28)18-22/h8-9,11-14,19-21,24-26,28H,6-7,10,15-18H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C27H42O |
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Average Molecular Weight | 382.632 |
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Monoisotopic Molecular Weight | 382.323565972 |
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IUPAC Name | 3-{2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl}cyclohex-3-en-1-ol |
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Traditional Name | 3-{2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl}cyclohex-3-en-1-ol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(C)C=CC(C)C1CCC2C(C=CC3=CCCC(O)C3)=CCCC12C |
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InChI Identifier | InChI=1S/C27H42O/c1-19(2)20(3)11-12-21(4)25-15-16-26-23(9-7-17-27(25,26)5)14-13-22-8-6-10-24(28)18-22/h8-9,11-14,19-21,24-26,28H,6-7,10,15-18H2,1-5H3 |
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InChI Key | ZVHJKZDODLVSDJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Vitamin D and derivatives |
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Direct Parent | Vitamin D and derivatives |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M-2H]- | 226.351 | 30932474 | DeepCCS | [M+Na]+ | 201.687 | 30932474 |
Predicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 14-epi-19-Nortachysterol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fri-2029000000-91ffdb74c59013230109 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 14-epi-19-Nortachysterol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 14-epi-19-Nortachysterol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 14-epi-19-Nortachysterol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 14-epi-19-Nortachysterol 10V, Positive-QTOF | splash10-001i-2189000000-c1ed4dd9947be95cacf8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 14-epi-19-Nortachysterol 20V, Positive-QTOF | splash10-053r-9288000000-8d37658803572246c47d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 14-epi-19-Nortachysterol 40V, Positive-QTOF | splash10-0a59-9511000000-fc286993b3c80c28784a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 14-epi-19-Nortachysterol 10V, Negative-QTOF | splash10-001i-0009000000-334e990fc728bf944c79 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 14-epi-19-Nortachysterol 20V, Negative-QTOF | splash10-001i-0019000000-9f852d85b2e16d2675c2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 14-epi-19-Nortachysterol 40V, Negative-QTOF | splash10-00c0-1339000000-a209fa3e8756767d6eda | 2021-10-12 | Wishart Lab | View Spectrum |
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